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Information card for entry 1559874
Preview
| Coordinates | 1559874.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C54 H42 Cl6 D2 N2 O10 |
|---|---|
| Calculated formula | C54 H42 Cl6 D2 N2 O10 |
| Title of publication | Catalytic enantioselective synthesis of macrodiolides and their application in chiral recognition. |
| Authors of publication | Xiao, Wanlong; Mo, Yuhao; Guo, Jing; Su, Zhishan; Dong, Shunxi; Feng, Xiaoming |
| Journal of publication | Chemical science |
| Year of publication | 2020 |
| Journal volume | 12 |
| Journal issue | 8 |
| Pages of publication | 2940 - 2947 |
| a | 11.8889 ± 0.0004 Å |
| b | 14.4911 ± 0.0005 Å |
| c | 14.9954 ± 0.0005 Å |
| α | 90° |
| β | 104.794 ± 0.002° |
| γ | 90° |
| Cell volume | 2497.81 ± 0.15 Å3 |
| Cell temperature | 144 ± 2 K |
| Ambient diffraction temperature | 144 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0968 |
| Residual factor for significantly intense reflections | 0.0869 |
| Weighted residual factors for significantly intense reflections | 0.2166 |
| Weighted residual factors for all reflections included in the refinement | 0.222 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1559874.cif |
| 267051 | 2021-07-05 | cif/ Updating files of 1559874, 1559875, 1559876 Original log message: Adding full bibliography for 1559874--1559876.cif. |
1559874.cif |
| 263686 | 2021-04-05 | cif/ Updating files of 1559874, 1559875, 1559876 Original log message: Adding full bibliography for 1559874--1559876.cif. |
1559874.cif |
| 260173 | 2020-12-28 | cif/ Adding structures of 1559874, 1559875, 1559876 via cif-deposit CGI script. |
1559874.cif |
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Users of the data should acknowledge the original authors of the
structural data.